Computational Modelling — A Conductive Cu-Based Metal–Organic Framework Ribbon with High-Density Redox-Active Centers as Cathode for Stable High-Capacity Lithium-Ion Batteries

4 measurement groups · 12 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DDA-Cu computational unit model · Model

520 eV cutoff; total energy converged to 1e-5 eV; gamma-centred 2 x 3 x 8 k-point grid; VASPKIT postprocessing

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
band-structure feature	obvious Dirac bands on X-H and Y-Gamma planes	—	—	Text Qualitative	3 · Results and Discussion · Figure S5
PDOS orbital overlap	Cu d and N p orbitals significantly overlap	—	—	Text Qualitative	3 · Results and Discussion · Figure S6

DDA ligand computational model · Model

DDA ligand control model

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DDA HOMO-LUMO energy gap	2.79 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure S4
DDA HOMO energy	-5.546 eV	—	—	Figure Axis Exact Reported	S10 · Figure S4 · Figure S4
DDA LUMO energy	-2.756 eV	—	—	Figure Axis Exact Reported	S10 · Figure S4 · Figure S4

DDA-Cu computational unit model · Model

DDA-Cu unit model; SMD DME solvent; Multiwfn/VMD analysis

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HOMO-LUMO energy gap	0.183 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 1g
HOMO energy	-4.309 eV	—	—	Figure Axis Exact Reported	3 · Results and Discussion · Figure 1g
LUMO energy	-4.126 eV	—	—	Figure Axis Exact Reported	3 · Results and Discussion · Figure 1g

DDA-Cu computational unit model · Model

DDA-Cu, DDA-Cu-4Li and DDA-Cu-8Li models; SMD DME; redox potential equation in SI

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electrons per repeating unit	6 electrons	—	—	Text Exact Reported	8 · Results and Discussion
calculated lithiation voltage step 1	2.99 V	—	—	Text Exact Reported	8 · Results and Discussion · Figure 5d
calculated lithiation voltage step 2	2.23 V	—	—	Text Exact Reported	8 · Results and Discussion · Figure 5d
theoretical capacity	408 mAh g^-1	—	—	Text Exact Reported	8 · Results and Discussion